Motivation (slide 2)
The complex hydrolysis behavior of the aluminum ion is controlled by its high charge (3+) and its small ionic radii of 0.5 Angstrom.
This implies a large electrostatic attraction between Al3+ and the oxygen end of the hydrated water molecules.
The increased polarization of hydrated water molecules gives increased mobility of the protons.
We show that this strong coordination interaction which results in highly inhomogeneous electron charge distribution in the solvating water molecules can be modeled by the Carr-Parrinello method of ab initio molecular dynamics.
In this method forces on the ions are calculated on the fly from the density functional based calculations for the electrons.
No empirically parameterized potentials (to characterize Lennard-Jones and Coulomb interactions) are used .
Ab initio molecular dynamics of aluminum solvation
by Mark I. Lubin and John H. Weare, UCSD